Information card for entry 2236417

Structure parameters

• Chemical name: Methyl 2-(3,5-dinitrobenzamido)-3-methylbutanoate
• Formula: C13 H15 N3 O7
• Calculated formula: C13 H15 N3 O7
• SMILES: c1(cc(cc(c1)N(=O)=O)C(=O)N[C@@H](C(=O)OC)C(C)C)N(=O)=O
• Title of publication: Methyl 2-(3,5-dinitrobenzamido)-3-methylbutanoate
• Authors of publication: Li, Xiaokun; Zhao, Yuqing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3098
• a: 7.06 ± 0.002 Å
• b: 9.412 ± 0.003 Å
• c: 23.321 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1549.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes